![N-(N-Octadecyl)-N'-[3-[4-[3-(2-thiosulfatoethyl)aminopropyl]piperazino]propyl]thiourea](/api/spectrum/FlzrtQcXjo3/structure.png?h=300&w=458 "N-(N-Octadecyl)-N'-[3-[4-[3-(2-thiosulfatoethyl)aminopropyl]piperazino]propyl]thiourea")
| SpectraBase Compound ID | 7aYkhxf2acG |
|---|---|
| InChI | InChI=1S/C31H65N5O3S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-31(40)34-22-19-25-36-28-26-35(27-29-36)24-18-20-32-23-30-41-42(37,38)39/h32H,2-30H2,1H3,(H2,33,34,40)(H,37,38,39) |
| InChIKey | WRSGVDJJZSHJTN-UHFFFAOYSA-N |
| Mol Weight | 652.1 g/mol |
| Molecular Formula | C31H65N5O3S3 |
| Exact Mass | 651.424954 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FlzrtQcXjo3 |
|---|---|
| Name | N-(N-Octadecyl)-N'-[3-[4-[3-(2-thiosulfatoethyl)aminopropyl]piperazino]propyl]thiourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 651.424954492 u |
| Formula | C31H65N5O3S3 |
| InChI | InChI=1S/C31H65N5O3S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33-31(40)34-22-19-25-36-28-26-35(27-29-36)24-18-20-32-23-30-41-42(37,38)39/h32H,2-30H2,1H3,(H2,33,34,40)(H,37,38,39) |
| InChIKey | WRSGVDJJZSHJTN-UHFFFAOYSA-N |
| Molecular Weight | 652.073 g/mol |
| SMILES | C(N1CCN(CC1)CCCNCCSS(=O)(=O)O)CCNC(NCCCCCCCCCCCCCCCCCC)=S |